2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]-N-[(1-propylcyclobutyl)methyl]acetamide

• ChemBase ID: 633423
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1(CCC1)CCC)Cc1ncccc1
• Canonical SMILES: CCCC1(CCC1)CNC(=O)CC1C(=O)NCCN1Cc1ccccn1
• InChI: InChI=1S/C20H30N4O2/c1-2-7-20(8-5-9-20)15-23-18(25)13-17-19(26)22-11-12-24(17)14-16-6-3-4-10-21-16/h3-4,6,10,17H,2,5,7-9,11-15H2,1H3,(H,22,26)(H,23,25)
• InChIKey: OSIGDOBYJHDYIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]-N-[(1-propylcyclobutyl)methyl]acetamide
• IUPAC Traditional name: 2-[3-oxo-1-(pyridin-2-ylmethyl)piperazin-2-yl]-N-[(1-propylcyclobutyl)methyl]acetamide
• Synonyms: 2-[3-oxo-1-(2-pyridinylmethyl)-2-piperazinyl]-N-[(1-propylcyclobutyl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.032303
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.15152
• LogD (pH = 7.4): 1.3346894
• Log P: 1.3376038
• Molar Refractivity: 100.1474 cm^3
• Polarizability: 39.53759 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.89
• LOG S: -1.27
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 8